Basic information
- Name:
1,2,3-Propanetricarboxylicacid, 2-hydroxy-, calcium salt, hydrate (2:3:4)
- Superlist Name:
- Calcium citrate tetrahydrate
- CAS No.:
5785-44-4
- Molecular Structure:
- Formula:
- C12H16Ca3O14.4(H2O)
- Molecular Weight:
- 570.50
- Synonyms:
- 1,2,3-Propanetricarboxylicacid, 2-hydroxy-, calcium salt (2:3), tetrahydrate (9CI);Citric acid, calciumsalt (2:3), tetrahydrate (8CI);Tricalciumdicitrate tetrahydrate;
- EINECS:
- 212-391-7
- Boiling Point:
- 309.6 °C at 760 mmHg
- Flash Point:
- 155.2 °C
- Solubility:
- 0.1 M HCl: 0.01 M at 20 °C, clear, colorless
- Appearance:
- White powder
- Safety Description:
- 22 Details
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Specification
The Calcium citrate tetrahydrate with the CAS number 5785-44-4 is also called Tricalciumdicitrate tetrahydrate. The IUPAC name is tricalcium 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate. Its EINECS registry number is 212-391-7. The molecular formula is C12H16Ca3O14.4(H2O). This chemical belongs to the following product categories: (1)Nutritional fortification substances; (2)Food & Flavor Additives. It can be uesd as analytics reagents.
The properties of the Calcium citrate tetrahydrate are: (1)ACD/LogP: -1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -6.53; (4)ACD/LogD (pH 7.4): -7.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 121.13 Å2; (13)Enthalpy of Vaporization: 63.82 kJ/mol; (14)Vapour Pressure: 5.73×10-5 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].[Ca+2].[Ca+2].O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-].[O-]C(=O)C(O)(CC([O-])=O)CC([O-])=O.O.O.O.O
(2)InChI: InChI=1/2C6H8O7.3Ca.4H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;;3*+2;;;;/p-6
(3)InChIKey: LNIZKKFWMDARJV-CYFPFDDLAV